Carbon dioxide reduction(CRR)is an attractive strategy for alleviating global warming and produc-ing valuable fuels.In this work,we study the catalytic conversion of CO2 to C1-C3 products on boron nanosheet in the presence of compressive strain by using density functional theory.Thermodynamic and microkinetic models are applied to demonstrate the favorable products,critical steps,and hydrogenation mechanisms.As demonstrated,the strain can turn metallic two-dimensional boron nanosheet to semicon-ductor,not only making boron sheets possess photo(electro)catalytic activity,but also improving energy efficiency and selectivity performance against hydrogen evolution reaction.By introducing the aqueous electrolytes,the hydrated alkali cations not only effect on the CO2 concentration,but also produce a big-ger surface charge density and stronger interfacial electric filed.Especially,the selectivity of C2+products is enhanced with the increase of alkali cations size by decreasing the kinetic barrier for CO dimerization and stabilizing the intermediates.The results highlight the significance of metal-free catalysts for CRR by the photoelectrochemical method and provide novel avenues for the development of new solar-energy utilization catalysts.

Chuangwei Liu;Tianyi Wang;Derek Hao;Qinye Li;Song Li;Chenghua Sun

School of Chemical Engineering and Energy Technology,Dongguan University of Technology,Dongguan 523808,China;Key Laboratory for Anisotropy and Texture of Materials,School of Materials Science and Engineering Northeastern University,Shenyang 110819,China;Department of Chemistry and Biotechnology and Centre for Translational Atomaterials,School of Science,Swinburne University of Technology,Hawthorn,Australian 3122,Australia;Centre for Technology in Water and Wastewater(CTWW),School of Civil and Environmental Engineering,University of Technology Sydney,New South Wales 2007,Australia

材料科学技术（英文版）

[1]Chuangwei Liu;Tianyi Wang;Derek Hao;Qinye Li;Song Li;Chenghua Sun-.Catalytic reduction of carbon dioxide over two-dimensional boron monolayer)[J].材料科学技术（英文版）,2022(15):96-102

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